Chemoinformaics analysis of Derricin
Molecular Weight | 322.404 | nRot | 6 |
Heavy Atom Molecular Weight | 300.228 | nRig | 15 |
Exact Molecular Weight | 322.157 | nRing | 2 |
Solubility: LogS | -5.401 | nHRing | 0 |
Solubility: LogP | 5.396 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 3 | APOL | 52.1454 |
nHD | 1 | BPOL | 24.6746 |
QED | 0.472 |
Synth | 2.294 |
Natural Product Likeliness | 1.171 |
NR-PPAR-gamma | 0.961 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.715 |
Pgp-sub | 0.002 |
HIA | 0.006 |
CACO-2 | -4.738 |
MDCK | 0.0000178 |
BBB | 0.034 |
PPB | 0.992792 |
VDSS | 0.71 |
FU | 0.017844 |
CYP1A2-inh | 0.965 |
CYP1A2-sub | 0.454 |
CYP2c19-inh | 0.96 |
CYP2c19-sub | 0.116 |
CYP2c9-inh | 0.915 |
CYP2c9-sub | 0.954 |
CYP2d6-inh | 0.655 |
CYP2d6-sub | 0.831 |
CYP3a4-inh | 0.553 |
CYP3a4-sub | 0.223 |
CL | 11.165 |
T12 | 0.167 |
hERG | 0.054 |
Ames | 0.158 |
ROA | 0.042 |
SkinSen | 0.746 |
Carcinogencity | 0.509 |
EI | 0.757 |
Respiratory | 0.792 |
NR-Aromatase | 0.777 |
Antiviral | No |
Prediction | 0.781908 |